1,2-dibromopyranthrene-8,16-dione

C30H12Br2O2 — CID 3034675

IUPAC1,2-dibromopyranthrene-8,16-dione
SMILESO=c1c2ccccc2c2cc3ccc4c(=O)c5c(Br)c(Br)ccc5c5cc6ccc1c2c6c3c45
InChIInChI=1S/C30H12Br2O2/c31-22-10-9-16-21-12-14-5-7-18-25-20(15-3-1-2-4-17(15)29(18)33)11-13-6-8-19(26(21)24(13)23(14)25)30(34)27(16)28(22)32/h1-12H
InChIKeyHJICBVMRKHYRDH-UHFFFAOYSA-N
MW564.23 g/mol
LogP8.32
Rot. Bonds

About 1,2-dibromopyranthrene-8,16-dione

1,2-dibromopyranthrene-8,16-dione (PubChem CID 3034675) has the molecular formula C30H12Br2O2 and a molecular weight of 564.23 g/mol. Its IUPAC name is 1,2-dibromopyranthrene-8,16-dione.

Molecular Properties

Compound Name1,2-dibromopyranthrene-8,16-dione
PubChem CID3034675
Molecular FormulaC30H12Br2O2
Molecular Weight564.23 g/mol
Exact Mass561.92
IUPAC Name1,2-dibromopyranthrene-8,16-dione
SMILESO=c1c2ccccc2c2cc3ccc4c(=O)c5c(Br)c(Br)ccc5c5cc6ccc1c2c6c3c45
InChIInChI=1S/C30H12Br2O2/c31-22-10-9-16-21-12-14-5-7-18-25-20(15-3-1-2-4-17(15)29(18)33)11-13-6-8-19(26(21)24(13)23(14)25)30(34)27(16)28(22)32/h1-12H
InChIKeyHJICBVMRKHYRDH-UHFFFAOYSA-N
XLogP8.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.23
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2,3,14-tetrabromopyranthrene-8,16-dione
CID 102240137
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
3,5,6,7-tetrabromopyranthrene-8,16-dione
CID 102240167
2,11,12,13-tetrabromopyranthrene-8,16-dione
CID 102240150
heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene-5,19-dione
CID 137432784
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 44720480
1,2-dibromopyranthrene
CID 20551485
heptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene-12,25-dione
CID 137432794
1,2-dibromopicene
CID 90833242
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
heptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene-3,19-dione
CID 137432761
6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one
CID 122205030

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromopyranthrene-8,16-dione?
The IUPAC name of 1,2-dibromopyranthrene-8,16-dione (CID 3034675) is 1,2-dibromopyranthrene-8,16-dione.
What is the SMILES notation for 1,2-dibromopyranthrene-8,16-dione?
The canonical SMILES for 1,2-dibromopyranthrene-8,16-dione is O=c1c2ccccc2c2cc3ccc4c(=O)c5c(Br)c(Br)ccc5c5cc6ccc1c2c6c3c45.
What is the InChIKey of 1,2-dibromopyranthrene-8,16-dione?
The InChIKey is HJICBVMRKHYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12Br2O2/c31-22-10-9-16-21-12-14-5-7-18-25-20(15-3-1-2-4-17(15)29(18)33)11-13-6-8-19(26(21)24(13)23(14)25)30(34)27(16)28(22)32/h1-12H.
What are the key properties of 1,2-dibromopyranthrene-8,16-dione?
1,2-dibromopyranthrene-8,16-dione has a molecular weight of 564.23 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromopyranthrene-8,16-dione is sourced from PubChem (CID 3034675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).